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	hartrees
Energy at 0K	-1233.722508
Energy at 298.15K	-1233.712868
HF Energy	-1230.725212
Nuclear repulsion energy	927.207095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1456	1372	321.17
2	A'	1348	1270	122.53
3	A'	1049	988	363.13
4	A'	1002	944	416.41
5	A'	834	786	72.45
6	A'	768	724	7.74
7	A'	717	675	0.10
8	A'	664	626	91.46
9	A'	633	597	3.18
10	A'	595	560	18.37
11	A'	454	428	2.98
12	A'	401	378	0.28
13	A'	367	346	0.80
14	A'	341	321	0.46
15	A'	234	220	1.26
16	A"	1449	1365	314.89
17	A"	1049	988	362.18
18	A"	633	596	4.32
19	A"	594	560	16.88
20	A"	522	492	0.06
21	A"	456	430	3.54
22	A"	362	341	0.61
23	A"	250	236	1.04
24	A"	16	15	0.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.160	-0.606	0.000
C2	-0.348	1.206	0.000
F3	-1.670	1.325	0.000
F4	0.154	1.790	1.082
F5	0.154	1.790	-1.082
F6	-1.363	-1.127	0.000
F7	0.154	-0.634	-1.611
F8	1.698	-0.114	0.000
F9	0.154	-0.634	1.611
F10	0.667	-2.122	0.000

	S1	C2	F3	F4	F5	F6	F7	F8	F9	F10
S1		1.8817	2.6602	2.6293	2.6293	1.6087	1.6115	1.6150	1.6115	1.5986
C2	1.8817		1.3276	1.3284	1.3284	2.5439	2.4966	2.4346	2.4966	3.4793
F3	2.6602	1.3276		2.1715	2.1715	2.4710	3.1242	3.6625	3.1242	4.1646
F4	2.6293	1.3284	2.1715		2.1645	3.4613	3.6237	2.6796	2.4810	4.0914
F5	2.6293	1.3284	2.1715	2.1645		3.4613	2.4810	2.6796	3.6237	4.0914
F6	1.6087	2.5439	2.4710	3.4613	3.4613		2.2670	3.2236	2.2670	2.2605
F7	1.6115	2.4966	3.1242	3.6237	2.4810	2.2670		2.2912	3.2226	2.2526
F8	1.6150	2.4346	3.6625	2.6796	2.6796	3.2236	2.2912		2.2912	2.2571
F9	1.6115	2.4966	3.1242	2.4810	3.6237	2.2670	3.2226	2.2912		2.2526
F10	1.5986	3.4793	4.1646	4.0914	4.0914	2.2605	2.2526	2.2571	2.2526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	F3	110.327	S1	C2	F4	108.333
S1	C2	F5	108.333	C2	S1	D6	93.472
C2	S1	D7	91.210	C2	S1	F8	88.575
C2	S1	F9	91.210	C2	S1	F10	177.400
F3	C2	F4	110.071	F3	C2	F5	110.071
F4	C2	F5	109.667	D6	S1	D7	89.590
D6	S1	F8	177.953	D6	S1	F9	89.590
D6	S1	F10	89.128	D7	S1	F8	90.367
D7	S1	F9	177.487	D7	S1	F10	88.806
F8	S1	F9	90.367	F8	S1	F10	88.826
F9	S1	F10	88.806

All results from a given calculation for SF₅CF₃ (Sulfur, pentafluoro(trifluoromethyl)-)

using model chemistry: G2

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SF5CF3 (Sulfur, pentafluoro(trifluoromethyl)-)

using model chemistry: G2

States and conformations

All results from a given calculation for SF₅CF₃ (Sulfur, pentafluoro(trifluoromethyl)-)